1-(cyclohex-3-en-1-ylmethyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 705431
• Molecular Formular: C21H26FN3
• Molecular Mass: 339.4496432
• Monoisotopic Mass: 339.21107607
• SMILES: c1(c(C2CN(CC3CC=CCC3)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)CC1CCC=CC1
• InChI: InChI=1S/C21H26FN3/c22-19-10-4-8-17(12-19)20-13-23-24-21(20)18-9-5-11-25(15-18)14-16-6-2-1-3-7-16/h1-2,4,8,10,12-13,16,18H,3,5-7,9,11,14-15H2,(H,23,24)
• InChIKey: VRDVNYDDFBXMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)-3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(3-cyclohexen-1-ylmethyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7138727
• LogD (pH = 7.4): 1.429512
• Log P: 4.191436
• Molar Refractivity: 102.531 cm^3
• Polarizability: 39.60466 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.58
• LOG S: -5.58
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4